(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

C16H21BrClNOS — CID 107994562

IUPAC(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(Cl)cc1Br)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H21BrClNOS/c17-14-9-12(18)1-2-13(14)15(19)11-3-6-20-16(10-11)4-7-21-8-5-16/h1-2,9,11,15H,3-8,10,19H2
InChIKeyXZVQFQNYEKBJMV-UHFFFAOYSA-N
MW390.77 g/mol
LogP4.79
Rot. Bonds2

About (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 107994562) has the molecular formula C16H21BrClNOS and a molecular weight of 390.77 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID107994562
Molecular FormulaC16H21BrClNOS
Molecular Weight390.77 g/mol
Exact Mass389.02
IUPAC Name(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(Cl)cc1Br)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H21BrClNOS/c17-14-9-12(18)1-2-13(14)15(19)11-3-6-20-16(10-11)4-7-21-8-5-16/h1-2,9,11,15H,3-8,10,19H2
InChIKeyXZVQFQNYEKBJMV-UHFFFAOYSA-N
XLogP4.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090
(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79909221
(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336
(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018106
(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107102855
(4-bromo-3-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018094
(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016287
(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914498
(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 105012080
(2-bromo-4-chlorophenyl)-cyclobutylmethanamine
CID 103947074
(2-bromophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79915288

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 107994562) is (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is NC(c1ccc(Cl)cc1Br)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is XZVQFQNYEKBJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNOS/c17-14-9-12(18)1-2-13(14)15(19)11-3-6-20-16(10-11)4-7-21-8-5-16/h1-2,9,11,15H,3-8,10,19H2.
What are the key properties of (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 390.77 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 107994562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).